Basic information
- Standard SMILES
Cc1ccc(-c2ccccc2)cc1- InChIKey
ZZLCFHIKESPLTH-UHFFFAOYSA-N- Molecular formula
- C13H12
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.09390038
Overview
4-Methylbiphenyl is a member of biphenyls.
Names & identifiers
- Preferred name
- 4-Methylbiphenyl
- IUPAC
- 1-methyl-4-phenylbenzene
- English name
- 4-Phenyltoluene
- Molecular formula
- C13H12
- Molecular weight
- 168.23
Names & synonyms
4-Methylbiphenyl4-Phenyltoluene644-08-61-Methyl-4-phenylbenzenep-Methylbiphenyl1,1'-Biphenyl, 4-methyl-4-Methyldiphenylp-Phenyltoluenep-MethyldiphenylBiphenyl, 4-methyl-(4-Methylphenyl)benzeneFEMA 3186
Show more names
4-Methyl-1,1'-biphenyl4-Phenyltoluene 98%P-TOLYLBENZENE4-Phenyltoluen4-methyl-bipheny
Phenyltoluene, p-Methylphenylbenzene, p-FEMA No. 3186NSC 407669DTXSID4047177EINECS 211-409-0BRN 1904468NSC-407669
Database identifiers
- CAS
644-08-6- PubChem CID
- 12566
- DTXSID
DTXSID4047177- ChEMBL
CHEMBL3187976- ChEBI
CHEBI:88448- UNII
- 13J700766D
- EC Number
- 211-409-0
- Nikkaji
- J2.382.522H、J36.116J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aromatic Hydrocarbons
PolymersPolycyclic aromatic hydrocarbon
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
4.63
4.63
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
0.00405 mg/mL at 25 °C
Insoluble in water
Soluble (in ethanol)
Boiling Point267.00 to 268.00 °C. @ 760.00 mm Hg
Melting Point49 - 50 °C
Vapor Pressure0.00642 [mmHg]
Physical Description
White crystalline powder; [Alfa Aesar MSDS]
Solid
White solid
Collision Cross Section135.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4047177]
Physicochemical properties
- Melting point
- 44 · 44-47 °C (lit.)
- Boiling point
- 267 · 267-268 °C (lit.)
- Density
- 1 · 1,015 g/cm3
- refractive index
- 1.5761 · 1.5761 (estimate)
- FEMA
- 3186 · 3186 | 4-METHYLBIPHENYL
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in DMSO
- form
- powder to crystal
- color
- White to Orange to Green
- Odor
- 1 % · at 1.00 % in dipropylene glycol. floral spicy wintergreen anise waxy mint
- Odor Type
- spicy
- biological source
- synthetic
- Water Solubility
- Insoluble in water. Soluble in alcohol and ether, very soluble in organic solvents.
- JECFA Number
- 1334 · 1334
- BRN
- 1904468 · 1904468
- Henry's Law Constant
- 1.6 · 1.6×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Major Application
- flavors and fragrances
- InChI
- 1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
- InChIKey
- ZZLCFHIKESPLTH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)-c2ccccc2
- LogP
- 4.63 · 4.63
- CAS DataBase Reference
- 644 · 644-08-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4-METHYLBIPHENYL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 13 J700766D · 13J700766D
- NIST Chemistry Reference
- 1 · 1,1'-Biphenyl, 4-methyl-(644-08-6)
- EPA Substance Registry System
- 1 · 1,1'-Biphenyl, 4-methyl- (644-08-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 24 · 24/25-22
- WGK Germany
- 2 · 2
- RTECS
- 5460000 · DV5460000
- TSCA
- TSCA listed
- HS Code
- 29029090 · 29029090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,1'-Biphenyl, 4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,1'-Biphenyl, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See Biphenyl, a neurotoxin and primary hepatotoxin.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DV5460000
- hs_code
- 29029090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,1'-Biphenyl, 4-methyl-: ACTIVE
Applications
DescriptionPrepared by catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
Uses4-Phenyltoluene is used as a flavoring ingredient in the food industry. It also functions as a reagent used in organic and pharmaceutical synthesis.
Preparation methods
PreparationBy catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: 4-Methylbiphenyl is a member of biphenyls.
Related reactions
104 records
Linked notes
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